3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione

C19H26O4 — CID 550598

IUPAC3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(=O)C(C)C)C1=O
InChIInChI=1S/C19H26O4/c1-11(2)7-9-19(10-8-12(3)4)17(22)14(15(20)13(5)6)16(21)18(19)23/h7-8,13-14H,9-10H2,1-6H3
InChIKeyHMEGPOIWNGKXBR-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.25
Rot. Bonds6

About 3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione

3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione (PubChem CID 550598) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione.

Molecular Properties

Compound Name3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione
PubChem CID550598
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(=O)C(C)C)C1=O
InChIInChI=1S/C19H26O4/c1-11(2)7-9-19(10-8-12(3)4)17(22)14(15(20)13(5)6)16(21)18(19)23/h7-8,13-14H,9-10H2,1-6H3
InChIKeyHMEGPOIWNGKXBR-UHFFFAOYSA-N
XLogP3.25
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione?
The IUPAC name of 3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione (CID 550598) is 3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione.
What is the SMILES notation for 3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione?
The canonical SMILES for 3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione is CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(=O)C(C)C)C1=O.
What is the InChIKey of 3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione?
The InChIKey is HMEGPOIWNGKXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-11(2)7-9-19(10-8-12(3)4)17(22)14(15(20)13(5)6)16(21)18(19)23/h7-8,13-14H,9-10H2,1-6H3.
What are the key properties of 3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione?
3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione has a molecular weight of 318.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione is sourced from PubChem (CID 550598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).